(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide

C23H29N3O5S — CID 35644022

IUPAC(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
SMILESC[C@@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H29N3O5S/c1-16(22(27)25-17-8-7-9-19(14-17)32(28,29)26(2)3)24-18-10-11-20-21(15-18)31-23(30-20)12-5-4-6-13-23/h7-11,14-16,24H,4-6,12-13H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyFLKOOOZWFKGCQA-MRXNPFEDSA-N
MW459.57 g/mol
LogP3.81
Rot. Bonds6

About (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide

(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide (PubChem CID 35644022) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
PubChem CID35644022
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
SMILESC[C@@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H29N3O5S/c1-16(22(27)25-17-8-7-9-19(14-17)32(28,29)26(2)3)24-18-10-11-20-21(15-18)31-23(30-20)12-5-4-6-13-23/h7-11,14-16,24H,4-6,12-13H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyFLKOOOZWFKGCQA-MRXNPFEDSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
4-(dimethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173914
(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644241
(2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644462
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25352078
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
N-[1-oxo-1-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propan-2-yl]furan-3-carboxamide
CID 55831241
(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
CID 29293240
2-(3-methylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 112764855
N-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 18163583
3-(dimethylsulfamoyl)-4-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 55792456
3-(dimethylsulfamoyl)-4-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 46664848

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The IUPAC name of (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide (CID 35644022) is (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide.
What is the SMILES notation for (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The canonical SMILES for (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide is C[C@@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The InChIKey is FLKOOOZWFKGCQA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16(22(27)25-17-8-7-9-19(14-17)32(28,29)26(2)3)24-18-10-11-20-21(15-18)31-23(30-20)12-5-4-6-13-23/h7-11,14-16,24H,4-6,12-13H2,1-3H3,(H,25,27)/t16-/m1/s1.
What are the key properties of (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide has a molecular weight of 459.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide is sourced from PubChem (CID 35644022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).